Molecular dynamics simulations for microscopic behavior of water molecules in the vicinity of zwitterionic self-assembled monolayers

Ryo Nagumo, Tatsunori Ito, Kazuki Akamatsu, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

Molecular dynamics (MD) were conducted to investigate the dynamics and structural properties of explicit water molecules near three types of zwitterionic SAM (self-assembled monolayers) surface, PC (phosphorylcholine), carboxybetaine (CB) and sulfobetaine (SB), as well as poly(vinyl alcohol) (PVA) and graphite surfaces. The height of all these models was set to 60Å. Using the cell of the same size as the SAMs, PVA and graphite surfaces were also modeled. For modeling the graphite surface, two graphite layers, where each layer is composed of 346 carbon atoms, were replicated. For the SAM models, the sulfur atoms within thiol groups of each SAM chain were fixed during MD simulations. In the first hydration layer, the PVA surface seems to bind water molecules more strongly than the other surfaces, suggesting that a hydration layer is formed in the vicinity of nonionic and hydrophilic types of surface.

Original languageEnglish
Pages (from-to)1149-1153
Number of pages5
JournalPolymer Journal
Volume44
Issue number11
DOIs
Publication statusPublished - 2012 Nov

ASJC Scopus subject areas

  • Polymers and Plastics
  • Materials Chemistry

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